(2-amino-5-bromo-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-[(2R)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3R,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3S,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen

C90H110Br2F12N18O4 — CID 158248112

About (2-amino-5-bromo-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-[(2R)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3R,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3S,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen

(2-amino-5-bromo-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-[(2R)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3R,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3S,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen (PubChem CID 158248112) has the molecular formula C90H110Br2F12N18O4 and a molecular weight of 1895.78 g/mol. Its IUPAC name is (2-amino-5-bromo-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-[(2R)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3R,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3S,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: (2-amino-5-bromo-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-[(2R)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3R,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3S,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
• PubChem CID: 158248112
• Molecular Formula: C90H110Br2F12N18O4
• Molecular Weight: 1895.78 g/mol
• Exact Mass: 1892.71
• IUPAC Name: (2-amino-5-bromo-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-[(2R)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3R,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3S,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
• SMILES: CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cc(Br)cnc3N)n2)C[C@H](C)N1.CCC[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3ccccc3N)n2)C[C@@H](c2ccccc2)N1.CCC[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3ccccc3N)n2)C[C@H](c2ccccc2)N1.C[C@@H]1CNCCN1c1ccc(C(F)(F)F)c(C(=O)c2cc(Br)cnc2N)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/2C26H27F3N4O.C21H25BrF3N5O.C17H17BrF3N5O.7H2/c2*1-2-8-18-15-33(16-22(31-18)17-9-4-3-5-10-17)23-14-13-20(26(27,28)29)24(32-23)25(34)19-11-6-7-12-21(19)30;1-11(2)6-14-10-30(9-12(3)28-14)17-5-4-16(21(23,24)25)18(29-17)19(31)15-7-13(22)8-27-20(15)26;1-9-7-23-4-5-26(9)13-3-2-12(17(19,20)21)14(25-13)15(27)11-6-10(18)8-24-16(11)22;;;;;;;/h2*3-7,9-14,18,22,31H,2,8,15-16,30H2,1H3;4-5,7-8,11-12,14,28H,6,9-10H2,1-3H3,(H2,26,27);2-3,6,8-9,23H,4-5,7H2,1H3,(H2,22,24);7*1H/t18-,22+;18-,22-;12-,14-;9-;;;;;;;/m0001......./s1
• InChIKey: GGJLMOHPXPJVHE-IKGSKSPXSA-N
• XLogP: 19.34
• TPSA: 310.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1895.78
LogP ≤ 5	19.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromo-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-[(2R)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3R,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3S,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?

The IUPAC name of (2-amino-5-bromo-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-[(2R)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3R,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3S,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen (CID 158248112) is (2-amino-5-bromo-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-[(2R)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3R,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3S,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen.

What is the SMILES notation for (2-amino-5-bromo-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-[(2R)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3R,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3S,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?

The canonical SMILES for (2-amino-5-bromo-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-[(2R)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3R,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3S,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen is CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cc(Br)cnc3N)n2)C[C@H](C)N1.CCC[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3ccccc3N)n2)C[C@@H](c2ccccc2)N1.CCC[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3ccccc3N)n2)C[C@H](c2ccccc2)N1.C[C@@H]1CNCCN1c1ccc(C(F)(F)F)c(C(=O)c2cc(Br)cnc2N)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (2-amino-5-bromo-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-[(2R)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3R,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3S,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?

The InChIKey is GGJLMOHPXPJVHE-IKGSKSPXSA-N. The full InChI is InChI=1S/2C26H27F3N4O.C21H25BrF3N5O.C17H17BrF3N5O.7H2/c2*1-2-8-18-15-33(16-22(31-18)17-9-4-3-5-10-17)23-14-13-20(26(27,28)29)24(32-23)25(34)19-11-6-7-12-21(19)30;1-11(2)6-14-10-30(9-12(3)28-14)17-5-4-16(21(23,24)25)18(29-17)19(31)15-7-13(22)8-27-20(15)26;1-9-7-23-4-5-26(9)13-3-2-12(17(19,20)21)14(25-13)15(27)11-6-10(18)8-24-16(11)22;;;;;;;/h2*3-7,9-14,18,22,31H,2,8,15-16,30H2,1H3;4-5,7-8,11-12,14,28H,6,9-10H2,1-3H3,(H2,26,27);2-3,6,8-9,23H,4-5,7H2,1H3,(H2,22,24);7*1H/t18-,22+;18-,22-;12-,14-;9-;;;;;;;/m0001......./s1.

What are the key properties of (2-amino-5-bromo-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-[(2R)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3R,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3S,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?

(2-amino-5-bromo-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-[(2R)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3R,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3S,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen has a molecular weight of 1895.78 g/mol, XLogP of 19.34, 20 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-5-bromo-3-pyridinyl)-[6-[(3S,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-amino-5-bromo-3-pyridinyl)-[6-[(2R)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3R,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;(2-aminophenyl)-[6-[(3S,5S)-3-phenyl-5-propylpiperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen is sourced from PubChem (CID 158248112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).